(3S)-3-(azepan-1-ium-1-yl)-4-[(4-chlorophenyl)amino]-4-oxidanylidene-butanoate

Systemtic Name: (3S)-3-(azepan-1-ium-1-yl)-4-[(4-chlorophenyl)amino]-4-oxidanylidene-butanoate Openeye Name: (3S)-3-(azepan-1-ium-1-yl)-4-(4-chloroanilino)-4-oxo-butanoate CAS Name: (3S)-3-(1-azepan-1-iumyl)-4-(4-chloroanilino)-4-oxobutanoate IUPAC Name: (3S)-3-(azepan-1-ium-1-yl)-4-(4-chloroanilino)-4-oxobutanoate Traditional Name: (3S)-3-(azepan-1-ium-1-yl)-4-(4-chloroanilino)-4-keto-butyrate Formula: C16H21ClN2O3 MolecularWeight: 324.80254

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)C(CC(=O)[O-])C(=O)NC2=CC=C(C=C2)Cl

Isomeric SMILES

C1CCC[NH+](CC1)[C@@H](CC(=O)[O-])C(=O)NC2=CC=C(C=C2)Cl

InChI

InChI=1S/C16H21ClN2O3/c17-12-5-7-13(8-6-12)18-16(22)14(11-15(20)21)19-9-3-1-2-4-10-19/h5-8,14H,1-4,9-11H2,(H,18,22)(H,20,21)/t14-/m0/s1